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Download fileInterlayer Quasi-Bonding Interactions in 2D Layered Materials: A Classification According to the Occupancy of Involved Energy Bands
journal contribution
posted on 2021-12-10, 18:36 authored by Yuan-Tao Chen, Peng-Lai Gong, Yin-Ti Ren, Liang Hu, Hu Zhang, Jiang-Long Wang, Li Huang, Xing-Qiang ShiRecent
studies have revealed that the interlayer interaction in
two-dimensional (2D) layered materials is not simply of van der Waals
character but could coexist with quasi-bonding character. Herein,
we classify the interlayer quasi-bonding interactions into two main
categories (I: homo-occupancy interaction; II: hetero-occupancy interaction)
according to the occupancy of the involved energy bands near the Fermi
level. We then investigate the quasi-bonding-interaction-induced band
structure evolution of several representative 2D materials based on
density functional theory calculations. Further calculations confirm
that this classification is applicable to generic 2D layered materials
and provide a unified understanding of the total strength of interlayer
interaction, which is a synergetic effect of the van der Waals attraction
and the quasi-bonding interaction. The latter is stabilizing in main
category II and destabilizing in main category I. Thus, the total
interlayer interaction strength is relatively stronger in category
II and weaker in category I.